Record Information |
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Version | 2.0 |
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Created at | 2021-01-06 02:17:02 UTC |
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Updated at | 2021-07-15 17:25:57 UTC |
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NP-MRD ID | NP0017613 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Microansamycin I |
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Provided By | NPAtlas |
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Description | N-{3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl]phenyl}ethanimidic acid belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Microansamycin I is found in Micromonospora sp. Based on a literature review very few articles have been published on N-{3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl]phenyl}ethanimidic acid. |
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Structure | [H]OC1=C([H])C(N([H])C(=O)C([H])([H])[H])=C([H])C(=C1[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(\C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C18H23NO3/c1-4-18(22)13(2)8-6-5-7-9-15-10-16(19-14(3)20)12-17(21)11-15/h5-6,8,10-12,21H,4,7,9H2,1-3H3,(H,19,20)/b6-5+,13-8+ |
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Synonyms | Value | Source |
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N-{3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl]phenyl}ethanimidate | Generator |
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Chemical Formula | C18H23NO3 |
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Average Mass | 301.3860 Da |
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Monoisotopic Mass | 301.16779 Da |
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IUPAC Name | N-{3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl]phenyl}acetamide |
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Traditional Name | N-{3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl]phenyl}acetamide |
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CAS Registry Number | Not Available |
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SMILES | CCC(=O)C(\C)=C\C=C\CCC1=CC(NC(C)=O)=CC(O)=C1 |
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InChI Identifier | InChI=1S/C18H23NO3/c1-4-18(22)13(2)8-6-5-7-9-15-10-16(19-14(3)20)12-17(21)11-15/h5-6,8,10-12,21H,4,7,9H2,1-3H3,(H,19,20)/b6-5+,13-8+ |
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InChI Key | HKBVCNIYXAXHCW-RJZLBLBSSA-N |
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Experimental Spectra |
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| Not Available |
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Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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Chemical Shift Submissions |
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| Not Available |
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Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 1-hydroxy-4-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alpha-branched alpha,beta-unsaturated-ketone
- Monocyclic benzene moiety
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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